3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C61H78BBrN10O8 — CID 157095603

About 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 157095603) has the molecular formula C61H78BBrN10O8 and a molecular weight of 1170.07 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 157095603
• Molecular Formula: C61H78BBrN10O8
• Molecular Weight: 1170.07 g/mol
• Exact Mass: 1168.53
• IUPAC Name: 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(C)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(C)CC3)c1
• InChI: InChI=1S/C25H29N5O2.C22H26BrN3O2.C14H23BN2O4/c1-28-12-10-25(11-13-28)18-29(22-8-6-20(7-9-22)21-15-26-27-16-21)24(31)30(25)17-19-4-3-5-23(14-19)32-2;1-24-12-10-22(11-13-24)16-25(19-8-6-18(23)7-9-19)21(27)26(22)15-17-4-3-5-20(14-17)28-2;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,26,27);3-9,14H,10-13,15-16H2,1-2H3;8-9H,1-7H3
• InChIKey: AFEGBAMGVXJLJW-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 163.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.07
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 157095603) is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(C)CC3)c1.COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(C)CC3)c1.

What is the InChIKey of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is AFEGBAMGVXJLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2.C22H26BrN3O2.C14H23BN2O4/c1-28-12-10-25(11-13-28)18-29(22-8-6-20(7-9-22)21-15-26-27-16-21)24(31)30(25)17-19-4-3-5-23(14-19)32-2;1-24-12-10-22(11-13-24)16-25(19-8-6-18(23)7-9-19)21(27)26(22)15-17-4-3-5-20(14-17)28-2;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,26,27);3-9,14H,10-13,15-16H2,1-2H3;8-9H,1-7H3.

What are the key properties of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1170.07 g/mol, XLogP of 10.32, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[(3-methoxyphenyl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 157095603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).